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The Multiconfigurational (MC) SCF Method

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Methods in Computational Molecular Physics

Part of the book series: NATO ASI Series ((ASIC,volume 113))

Abstract

This series of lectures will treat the methods employed to solve the orbital and CI optimization problem for multiconfigurational wave functions. The main emphasis will be put on the recent development of quadratically or near-quadratically convergent procedures such as the Newton-Raphson and the super-CI methods. The equations for a general second order Newton-Raphson procedure will be derived in a form suitable for large scale applications. Different approximations to the general procedure will be discussed, such as the augmented Hessian and the super-CI methods.

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Author information

Authors and Affiliations

  1. Division of Physical Chemistry 2, Chemical Centre, P.O.B. 740, S-220 07, Lund, Sweden

    Björn O. Roos

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  1. Björn O. Roos
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Editor information

Editors and Affiliations

  1. Max-Planck-Institute for Physics and Astrophysics, Garching, West Germany

    G. H. F. Diercksen

  2. Theoretical Chemistry Department, University of Oxford, Oxford, UK

    S. Wilson

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© 1983 D. Reidel Publishing Company, Dordrecht, Holland

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Roos, B.O. (1983). The Multiconfigurational (MC) SCF Method. In: Diercksen, G.H.F., Wilson, S. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 113. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7200-1_6

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  • DOI: https://doi.org/10.1007/978-94-009-7200-1_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-7202-5

  • Online ISBN: 978-94-009-7200-1

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